4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate

C53H48Cl4F6N8O12S — CID 173094459

IUPAC4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.Nc1cc(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C18H17NO3.C15H14Cl2F3N3O3.C14H13F3N2O4S.C6H4Cl2N2O2/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;7-3-1-2(9)4(8)5(10-3)6(11)12/h3-12H,2,13H2,1H3;5-6,10,14H,3-4H2,1-2H3;4-6,18H,1-3H3;1H,(H2,9,10)(H,11,12)
InChIKeyHQFAOTPMYXPQAY-UHFFFAOYSA-N
MW1276.88 g/mol
LogP9.86
Rot. Bonds14

About 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate

4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate (PubChem CID 173094459) has the molecular formula C53H48Cl4F6N8O12S and a molecular weight of 1276.88 g/mol. Its IUPAC name is 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
PubChem CID173094459
Molecular FormulaC53H48Cl4F6N8O12S
Molecular Weight1276.88 g/mol
Exact Mass1274.18
IUPAC Name4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.Nc1cc(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C18H17NO3.C15H14Cl2F3N3O3.C14H13F3N2O4S.C6H4Cl2N2O2/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;7-3-1-2(9)4(8)5(10-3)6(11)12/h3-12H,2,13H2,1H3;5-6,10,14H,3-4H2,1-2H3;4-6,18H,1-3H3;1H,(H2,9,10)(H,11,12)
InChIKeyHQFAOTPMYXPQAY-UHFFFAOYSA-N
XLogP9.86
TPSA279.22 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.88
LogP ≤ 59.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

sodium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
CID 173094246
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
CID 173094165
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;2-(phosphonomethylamino)acetic acid
CID 173260670
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
CID 89395756
methyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
CID 139918085
CID 69303460
CID 69303460
ethyl 2-chloro-3-[2-chloro-5-[4-[difluoro(hydroxy)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
CID 176571918
potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
CID 173156948
sodium;diethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate;N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
CID 173094158
2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CID 87764720
4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid
CID 19912213
2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 67237279

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?
The IUPAC name of 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate (CID 173094459) is 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?
The canonical SMILES for 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.Nc1cc(Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?
The InChIKey is HQFAOTPMYXPQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C15H14Cl2F3N3O3.C14H13F3N2O4S.C6H4Cl2N2O2/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23;1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23;7-3-1-2(9)4(8)5(10-3)6(11)12/h3-12H,2,13H2,1H3;5-6,10,14H,3-4H2,1-2H3;4-6,18H,1-3H3;1H,(H2,9,10)(H,11,12).
What are the key properties of 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?
4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate has a molecular weight of 1276.88 g/mol, XLogP of 9.86, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,6-dichloropyridine-2-carboxylic acid;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 173094459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).